14737-86-1

Basic information

• Product Name: 3,4,5,6-tetrachloro-N-hexylphthalimide
• Synonyms: 3,4,5,6-tetrachloro-N-hexylphthalimide;4,5,6,7-Tetrachloro-2-hexyl-1H-isoindole-1,3(2H)-dione;N-Hexyl-3,4,5,6-tetrachlorophthalimide
• CAS NO: 14737-86-1
• Molecular Formula: C₁₄H₁₃Cl₄NO₂
• Molecular Weight: 369.07052
• EINECS: 238-800-9
• Mol File: 14737-86-1.mol
• Article Data: 2

Chemical Properties

• Melting Point: 148-150 °C
• Boiling Point: 477.5°C at 760 mmHg
• Flash Point: 242.6°C
• Appearance: /
• Density: 1.453g/cm³
• Vapor Pressure: 2.79E-09mmHg at 25°C
• Refractive Index: 1.584
• PKA: -3.76±0.20(Predicted)
• CAS DataBase Reference: 3,4,5,6-tetrachloro-N-hexylphthalimide(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4,5,6-tetrachloro-N-hexylphthalimide(14737-86-1)
• EPA Substance Registry System: 3,4,5,6-tetrachloro-N-hexylphthalimide(14737-86-1)

Safety Data

• Hazardous Substances Data: 14737-86-1(Hazardous Substances Data)

Usage

InChI:InChI=1/C14H13Cl4NO2/c1-2-3-4-5-6-19-13(20)7-8(14(19)21)10(16)12(18)11(17)9(7)15/h2-6H2,1H3

Upstream product

• 111-26-2 hexan-1-amine 
• 117-08-8 tetrachlorophthalic anhydride 

Relevant articles and documents

Spectroscopic properties of N-n-hexyltetrachlorophthalimide and supramolecular interactions in its crystals

N-n-hexyltetrachlorophthalimide has been characterized by X-ray diffraction, FTIR, Raman and NMR spectroscopy. Also B3LYP and DFT calculations have been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been compared with the X-ray data. The screening constants for 13C and 1H atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental 1H and 13C chemical shifts and the computed screening constants confirm the optimized geometry. The supramolecular structure is organized into hydrophilic and hydrophobic segments. The tetrachlorophthalimide moieties of the hydrophilic segments form infinite chains via halogen bonds C{double bond, long}O?Cl. These bonds as well as weak intermolecular hydrogen bonds C{single bond}H?O contribute to the parallel orientation of the chains and to the stabilization of their flat conformation. The intermolecular Cl?Cl interactions stabilize the organization of the hydrophilic segments.